N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C21H20N4O2S — CID 18102286

IUPACN-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCn1ccnc1C(NC(=O)CN1C(=O)CSc2ccccc21)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-24-12-11-22-21(24)20(15-7-3-2-4-8-15)23-18(26)13-25-16-9-5-6-10-17(16)28-14-19(25)27/h2-12,20H,13-14H2,1H3,(H,23,26)
InChIKeyLGPXXDSLJJAEOE-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.76
Rot. Bonds5

About N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 18102286) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID18102286
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCn1ccnc1C(NC(=O)CN1C(=O)CSc2ccccc21)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-24-12-11-22-21(24)20(15-7-3-2-4-8-15)23-18(26)13-25-16-9-5-6-10-17(16)28-14-19(25)27/h2-12,20H,13-14H2,1H3,(H,23,26)
InChIKeyLGPXXDSLJJAEOE-UHFFFAOYSA-N
XLogP2.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-piperidin-1-ylacetamide
CID 17490913
N-[cyclopropyl(phenyl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18131651
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30997351
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 18196027
N-[(2S)-1-aminopropan-2-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 120508487
2-(4,5-dimethylimidazol-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 90647674
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 24683970
(3S)-3-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 125146937
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25334274
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46530508

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 18102286) is N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is Cn1ccnc1C(NC(=O)CN1C(=O)CSc2ccccc21)c1ccccc1.
What is the InChIKey of N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is LGPXXDSLJJAEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-24-12-11-22-21(24)20(15-7-3-2-4-8-15)23-18(26)13-25-16-9-5-6-10-17(16)28-14-19(25)27/h2-12,20H,13-14H2,1H3,(H,23,26).
What are the key properties of N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 18102286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).